تقرير
Electronic structure and magnetic tendencies of trilayer La$_4$Ni$_3$O$_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
| العنوان: | Electronic structure and magnetic tendencies of trilayer La$_4$Ni$_3$O$_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation |
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| المؤلفون: | LaBollita, Harrison, Kapeghian, Jesse, Norman, Michael R., Botana, Antia S. |
| المصدر: | Phys. Rev. B 109, 195151 2024 |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Superconductivity, Condensed Matter - Strongly Correlated Electrons |
| الوصف: | Motivated by the recent observation of superconductivity in the pressurized trilayer La$_4$Ni$_3$O$_{10}$ Ruddlesden-Popper (RP) nickelate, we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure from first-principles calculations. We find that in both the bilayer and trilayer nickelates, an orthorhombic(monoclinic)-to-tetragonal transition under pressure takes place concomitantly with the onset of superconductivity. The electronic structure of La$_4$Ni$_3$O$_{10}$ can be understood using a molecular trimer basis wherein $n$ molecular subbands arise as the $d_{z^2}$ orbitals hybridize strongly along the $c$-axis within the trilayer. The magnetic tendencies indicate that the ground state at ambient pressure is formed by nonmagnetic inner planes and stripe-ordered outer planes that are antiferromagnetically coupled along the $c$ axis, resulting in an unusual $\uparrow$, 0, $\downarrow$ stacking that is consistent with the spin density wave model suggested by neutron diffraction. Such a state is destabilized by the pressures wherein superconductivity arises. Despite the presence of $d_{z^2}$ states at the Fermi level, the $d_{x^2-y^2}$ orbitals also play a key role in the electronic structure of La$_4$Ni$_3$O$_{10}$. This active role of the $d_{x^2-y^2}$ states in the low-energy physics of the trilayer RP nickelate, together with the distinct electronic behavior of inner and outer planes, resembles the physics of multilayer cuprates. Comment: 11 pages, 8 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.109.195151 |
| URL الوصول: | http://arxiv.org/abs/2402.05085 |
| رقم الأكسشن: | edsarx.2402.05085 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.109.195151 |
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